Matches in SemOpenAlex for { <https://semopenalex.org/work/W2902165746> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W2902165746 endingPage "1" @default.
- W2902165746 startingPage "1" @default.
- W2902165746 abstract "Using the graphical user interface GABEDIT and the computational chemistry software MOLPRO, the ab initio calculation method has been applied to explore 25 low-lying singlet and triplet electronic states, including the X1Σ+ ground state, of the calcium sulfide molecule CaS in the 2s+1Λ± representation. The multi-reference configuration interaction with Davidson correction (MRCI+Q) and the complete active space self-consistent field (CASSCF) calculations were performed to obtain the potential energy curves in terms of the internuclear distance R. The permanent dipole moments μe of these low-lying electronic states of CaS have been investigated, in addition to the corresponding spectroscopic constants (including the electronic energy with respect to the ground state Te, the equilibrium internuclear distance Re, the harmonic vibrational frequency ωe, the rotational constant Be, and the equilibrium dissociation energy De). In the present work, 19 new singlet and triplet CaS electronic states were investigated for the first time. In addition, it is noticeable that the current results and those already available in literature are in good agreement." @default.
- W2902165746 created "2018-12-11" @default.
- W2902165746 creator A5029520845 @default.
- W2902165746 creator A5043626971 @default.
- W2902165746 date "2018-12-05" @default.
- W2902165746 modified "2023-10-03" @default.
- W2902165746 title "Applying ab initio Calculations to Theoretically Investigate the Electronic Structure of the Calcium Sulfide Molecule CaS" @default.
- W2902165746 cites W1623957729 @default.
- W2902165746 cites W1839349093 @default.
- W2902165746 cites W2046229956 @default.
- W2902165746 cites W3204418686 @default.
- W2902165746 doi "https://doi.org/10.5539/mas.v13n1p1" @default.
- W2902165746 hasPublicationYear "2018" @default.
- W2902165746 type Work @default.
- W2902165746 sameAs 2902165746 @default.
- W2902165746 citedByCount "0" @default.
- W2902165746 crossrefType "journal-article" @default.
- W2902165746 hasAuthorship W2902165746A5029520845 @default.
- W2902165746 hasAuthorship W2902165746A5043626971 @default.
- W2902165746 hasBestOaLocation W29021657461 @default.
- W2902165746 hasConcept C121332964 @default.
- W2902165746 hasConcept C139358910 @default.
- W2902165746 hasConcept C147597530 @default.
- W2902165746 hasConcept C173523689 @default.
- W2902165746 hasConcept C178790620 @default.
- W2902165746 hasConcept C181500209 @default.
- W2902165746 hasConcept C183971685 @default.
- W2902165746 hasConcept C184779094 @default.
- W2902165746 hasConcept C185592680 @default.
- W2902165746 hasConcept C19637589 @default.
- W2902165746 hasConcept C2777529809 @default.
- W2902165746 hasConcept C2781442258 @default.
- W2902165746 hasConcept C32909587 @default.
- W2902165746 hasConcept C33062035 @default.
- W2902165746 hasConcept C41455181 @default.
- W2902165746 hasConcept C69523127 @default.
- W2902165746 hasConcept C84551667 @default.
- W2902165746 hasConcept C86025842 @default.
- W2902165746 hasConceptScore W2902165746C121332964 @default.
- W2902165746 hasConceptScore W2902165746C139358910 @default.
- W2902165746 hasConceptScore W2902165746C147597530 @default.
- W2902165746 hasConceptScore W2902165746C173523689 @default.
- W2902165746 hasConceptScore W2902165746C178790620 @default.
- W2902165746 hasConceptScore W2902165746C181500209 @default.
- W2902165746 hasConceptScore W2902165746C183971685 @default.
- W2902165746 hasConceptScore W2902165746C184779094 @default.
- W2902165746 hasConceptScore W2902165746C185592680 @default.
- W2902165746 hasConceptScore W2902165746C19637589 @default.
- W2902165746 hasConceptScore W2902165746C2777529809 @default.
- W2902165746 hasConceptScore W2902165746C2781442258 @default.
- W2902165746 hasConceptScore W2902165746C32909587 @default.
- W2902165746 hasConceptScore W2902165746C33062035 @default.
- W2902165746 hasConceptScore W2902165746C41455181 @default.
- W2902165746 hasConceptScore W2902165746C69523127 @default.
- W2902165746 hasConceptScore W2902165746C84551667 @default.
- W2902165746 hasConceptScore W2902165746C86025842 @default.
- W2902165746 hasIssue "1" @default.
- W2902165746 hasLocation W29021657461 @default.
- W2902165746 hasOpenAccess W2902165746 @default.
- W2902165746 hasPrimaryLocation W29021657461 @default.
- W2902165746 hasRelatedWork W1619312465 @default.
- W2902165746 hasRelatedWork W1964854794 @default.
- W2902165746 hasRelatedWork W2001837399 @default.
- W2902165746 hasRelatedWork W2014659961 @default.
- W2902165746 hasRelatedWork W2057464250 @default.
- W2902165746 hasRelatedWork W2058044121 @default.
- W2902165746 hasRelatedWork W2114155310 @default.
- W2902165746 hasRelatedWork W2181072655 @default.
- W2902165746 hasRelatedWork W2345021236 @default.
- W2902165746 hasRelatedWork W2791616728 @default.
- W2902165746 hasVolume "13" @default.
- W2902165746 isParatext "false" @default.
- W2902165746 isRetracted "false" @default.
- W2902165746 magId "2902165746" @default.
- W2902165746 workType "article" @default.